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root/OpenMD/trunk/src/applications/staticProps/BOPofR.cpp
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Comparing trunk/src/applications/staticProps/BOPofR.cpp (file contents):
Revision 1790 by gezelter, Thu Aug 30 17:18:22 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41   *  Created by J. Daniel Gezelter on 09/26/06.
# Line 176 | Line 176 | namespace OpenMD {
176      std::vector<RealType> q2;
177      std::vector<ComplexType> w;
178      std::vector<ComplexType> w_hat;
179 –    std::map<std::pair<int,int>,ComplexType> QBar;
179      std::vector<RealType> Q2;
180      std::vector<RealType> Q;
181      std::vector<ComplexType> W;
182      std::vector<ComplexType> W_hat;
183 <    int nBonds, Nbonds;
183 >    int nBonds;
184      SphericalHarmonic sphericalHarmonic;
185      int i;
186      
# Line 200 | Line 199 | namespace OpenMD {
199      Q.resize(lMax_+1);
200      W.resize(lMax_+1);
201      W_hat.resize(lMax_+1);
203 –    Nbonds = 0;
202  
203      for (int istep = 0; istep < nFrames; istep += step_) {
204        reader.readFrame(istep);

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